1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one

C28H33FN4O3 — CID 176932586

IUPAC1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCCCC3)oc12
InChIInChI=1S/C28H33FN4O3/c1-19(2)21-16-22(20-8-6-13-32(18-20)25(34)9-15-33-14-7-10-30-33)26(29)23-17-24(36-27(21)23)28(35)31-11-4-3-5-12-31/h7-8,10,14,16-17,19H,3-6,9,11-13,15,18H2,1-2H3
InChIKeyKSXKTYZVLXONOI-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.22
Rot. Bonds6

About 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 176932586) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID176932586
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCCCC3)oc12
InChIInChI=1S/C28H33FN4O3/c1-19(2)21-16-22(20-8-6-13-32(18-20)25(34)9-15-33-14-7-10-30-33)26(29)23-17-24(36-27(21)23)28(35)31-11-4-3-5-12-31/h7-8,10,14,16-17,19H,3-6,9,11-13,15,18H2,1-2H3
InChIKeyKSXKTYZVLXONOI-UHFFFAOYSA-N
XLogP5.22
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N'-[(2-hydroxy-1-naphthyl)methylene]-5-(1H-pyrazol-1-ylmethyl)-2-furohydrazide
CID 135401433
(3-methyl-1-benzofuran-2-yl)(4-methyl-1H-pyrazol-1-yl)methanone
CID 1246317
3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
CID 24793128
7-fluoro-N,3-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
CID 24794222
N,3-dimethyl-5-propyl-N-(1H-pyrazol-5-ylmethyl)-1-benzofuran-2-carboxamide
CID 24791262
7-chloro-N,3,5-trimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
CID 24792956
3-methyl-N-(2-oxolanylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-2-benzofurancarboxamide
CID 24817051
3,5-dimethyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide
CID 24818957
[5-(2,4-Difluorophenyl)furan-2-yl]-pyrazol-1-ylmethanone
CID 56834430
[5-(4-Methoxyphenyl)furan-2-yl]-pyrazol-1-ylmethanone
CID 56834530
(3-Fluoro-4-methoxyphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone
CID 24791803
1-Benzofuran-2-yl-[4-[(4-chloropyrazol-1-yl)methyl]piperazin-1-yl]methanone
CID 51094774

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 176932586) is 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one is CC(C)c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCCCC3)oc12.
What is the InChIKey of 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is KSXKTYZVLXONOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-19(2)21-16-22(20-8-6-13-32(18-20)25(34)9-15-33-14-7-10-30-33)26(29)23-17-24(36-27(21)23)28(35)31-11-4-3-5-12-31/h7-8,10,14,16-17,19H,3-6,9,11-13,15,18H2,1-2H3.
What are the key properties of 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 492.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-fluoro-2-(piperidine-1-carbonyl)-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 176932586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).